First-principles insights of electronic properties of Blue Phosphorus/MoSi

Very recently, a new kind of 2D transition metal nitride, MoSi2N4, has been attracting considerable attention due to its successful synthesis and outstanding properties. To further explore its novel properties and applications for nanodevices, we have proposed a van der Waals (vdW) heterostructure c...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Fang, Li [verfasserIn] Ni, Yun [verfasserIn] Hu, Jisong [verfasserIn] Tong, Zhengfu [verfasserIn] Ma, Xinguo [verfasserIn] Lv, Hui [verfasserIn] Hou, Shaocong [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2022

Schlagwörter:	Blue phosphorus MoSi Van der Waals heterostructure Electric field Biaxial strain

Übergeordnetes Werk:	Enthalten in: Physica / E - Amsterdam [u.a.] : North-Holland, Elsevier Science, 1998, 143
Übergeordnetes Werk:	volume:143

DOI / URN:	10.1016/j.physe.2022.115321

Katalog-ID:	ELV00817900X

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matchkey_str	article:13869477:2022----::ispicpeisgtoeetoipoeteob
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publishDate	2022
allfields	10.1016/j.physe.2022.115321 doi (DE-627)ELV00817900X (ELSEVIER)S1386-9477(22)00165-5 DE-627 ger DE-627 rda eng 530 DE-600 33.68 bkl 50.94 bkl Fang, Li verfasserin aut First-principles insights of electronic properties of Blue Phosphorus/MoSi 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Very recently, a new kind of 2D transition metal nitride, MoSi2N4, has been attracting considerable attention due to its successful synthesis and outstanding properties. To further explore its novel properties and applications for nanodevices, we have proposed a van der Waals (vdW) heterostructure composed of MoSi2N4 and Blue Phosphorus (BlueP) monolayers and systematically studied its electronic properties with first-principles calculations. The results show that the heterostructure exhibits a type-II band alignment, with the conduction band minimum (CBM) and valence band maximum (VBM) located in BlueP and MoSi2N4 layers, respectively. Furthermore, the electronic properties of heterostructure are not sensitive to different stacking patterns while can be significantly modulated by applying an external electric field or a biaxial strain. When applying the electronic field, the band gap shows linear variation with the electric field, and a semiconductor-to-metal transition is observed under the strong electric field. When applying the biaxial strain, the band alignment can be transformed from type-II to type-I. This work provides theoretical guidance for design of flexible nano-electronic and optoelectronic devices based on the BlueP/MoSi2N4 heterostructure. Blue phosphorus MoSi Van der Waals heterostructure Electric field Biaxial strain Ni, Yun verfasserin aut Hu, Jisong verfasserin aut Tong, Zhengfu verfasserin aut Ma, Xinguo verfasserin aut Lv, Hui verfasserin aut Hou, Shaocong verfasserin (orcid)0000-0001-6162-4448 aut Enthalten in Physica / E Amsterdam [u.a.] : North-Holland, Elsevier Science, 1998 143 Online-Ressource (DE-627)266015239 (DE-600)1466595-5 (DE-576)074959875 1386-9477 nnns volume:143 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_165 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 33.68 Oberflächen Dünne Schichten Grenzflächen Physik 50.94 Mikrosystemtechnik Nanotechnologie AR 143
spelling	10.1016/j.physe.2022.115321 doi (DE-627)ELV00817900X (ELSEVIER)S1386-9477(22)00165-5 DE-627 ger DE-627 rda eng 530 DE-600 33.68 bkl 50.94 bkl Fang, Li verfasserin aut First-principles insights of electronic properties of Blue Phosphorus/MoSi 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Very recently, a new kind of 2D transition metal nitride, MoSi2N4, has been attracting considerable attention due to its successful synthesis and outstanding properties. To further explore its novel properties and applications for nanodevices, we have proposed a van der Waals (vdW) heterostructure composed of MoSi2N4 and Blue Phosphorus (BlueP) monolayers and systematically studied its electronic properties with first-principles calculations. The results show that the heterostructure exhibits a type-II band alignment, with the conduction band minimum (CBM) and valence band maximum (VBM) located in BlueP and MoSi2N4 layers, respectively. Furthermore, the electronic properties of heterostructure are not sensitive to different stacking patterns while can be significantly modulated by applying an external electric field or a biaxial strain. When applying the electronic field, the band gap shows linear variation with the electric field, and a semiconductor-to-metal transition is observed under the strong electric field. When applying the biaxial strain, the band alignment can be transformed from type-II to type-I. This work provides theoretical guidance for design of flexible nano-electronic and optoelectronic devices based on the BlueP/MoSi2N4 heterostructure. Blue phosphorus MoSi Van der Waals heterostructure Electric field Biaxial strain Ni, Yun verfasserin aut Hu, Jisong verfasserin aut Tong, Zhengfu verfasserin aut Ma, Xinguo verfasserin aut Lv, Hui verfasserin aut Hou, Shaocong verfasserin (orcid)0000-0001-6162-4448 aut Enthalten in Physica / E Amsterdam [u.a.] : North-Holland, Elsevier Science, 1998 143 Online-Ressource (DE-627)266015239 (DE-600)1466595-5 (DE-576)074959875 1386-9477 nnns volume:143 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_165 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 33.68 Oberflächen Dünne Schichten Grenzflächen Physik 50.94 Mikrosystemtechnik Nanotechnologie AR 143
allfields_unstemmed	10.1016/j.physe.2022.115321 doi (DE-627)ELV00817900X (ELSEVIER)S1386-9477(22)00165-5 DE-627 ger DE-627 rda eng 530 DE-600 33.68 bkl 50.94 bkl Fang, Li verfasserin aut First-principles insights of electronic properties of Blue Phosphorus/MoSi 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Very recently, a new kind of 2D transition metal nitride, MoSi2N4, has been attracting considerable attention due to its successful synthesis and outstanding properties. To further explore its novel properties and applications for nanodevices, we have proposed a van der Waals (vdW) heterostructure composed of MoSi2N4 and Blue Phosphorus (BlueP) monolayers and systematically studied its electronic properties with first-principles calculations. The results show that the heterostructure exhibits a type-II band alignment, with the conduction band minimum (CBM) and valence band maximum (VBM) located in BlueP and MoSi2N4 layers, respectively. Furthermore, the electronic properties of heterostructure are not sensitive to different stacking patterns while can be significantly modulated by applying an external electric field or a biaxial strain. When applying the electronic field, the band gap shows linear variation with the electric field, and a semiconductor-to-metal transition is observed under the strong electric field. When applying the biaxial strain, the band alignment can be transformed from type-II to type-I. This work provides theoretical guidance for design of flexible nano-electronic and optoelectronic devices based on the BlueP/MoSi2N4 heterostructure. Blue phosphorus MoSi Van der Waals heterostructure Electric field Biaxial strain Ni, Yun verfasserin aut Hu, Jisong verfasserin aut Tong, Zhengfu verfasserin aut Ma, Xinguo verfasserin aut Lv, Hui verfasserin aut Hou, Shaocong verfasserin (orcid)0000-0001-6162-4448 aut Enthalten in Physica / E Amsterdam [u.a.] : North-Holland, Elsevier Science, 1998 143 Online-Ressource (DE-627)266015239 (DE-600)1466595-5 (DE-576)074959875 1386-9477 nnns volume:143 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_165 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 33.68 Oberflächen Dünne Schichten Grenzflächen Physik 50.94 Mikrosystemtechnik Nanotechnologie AR 143
allfieldsGer	10.1016/j.physe.2022.115321 doi (DE-627)ELV00817900X (ELSEVIER)S1386-9477(22)00165-5 DE-627 ger DE-627 rda eng 530 DE-600 33.68 bkl 50.94 bkl Fang, Li verfasserin aut First-principles insights of electronic properties of Blue Phosphorus/MoSi 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Very recently, a new kind of 2D transition metal nitride, MoSi2N4, has been attracting considerable attention due to its successful synthesis and outstanding properties. To further explore its novel properties and applications for nanodevices, we have proposed a van der Waals (vdW) heterostructure composed of MoSi2N4 and Blue Phosphorus (BlueP) monolayers and systematically studied its electronic properties with first-principles calculations. The results show that the heterostructure exhibits a type-II band alignment, with the conduction band minimum (CBM) and valence band maximum (VBM) located in BlueP and MoSi2N4 layers, respectively. Furthermore, the electronic properties of heterostructure are not sensitive to different stacking patterns while can be significantly modulated by applying an external electric field or a biaxial strain. When applying the electronic field, the band gap shows linear variation with the electric field, and a semiconductor-to-metal transition is observed under the strong electric field. When applying the biaxial strain, the band alignment can be transformed from type-II to type-I. This work provides theoretical guidance for design of flexible nano-electronic and optoelectronic devices based on the BlueP/MoSi2N4 heterostructure. Blue phosphorus MoSi Van der Waals heterostructure Electric field Biaxial strain Ni, Yun verfasserin aut Hu, Jisong verfasserin aut Tong, Zhengfu verfasserin aut Ma, Xinguo verfasserin aut Lv, Hui verfasserin aut Hou, Shaocong verfasserin (orcid)0000-0001-6162-4448 aut Enthalten in Physica / E Amsterdam [u.a.] : North-Holland, Elsevier Science, 1998 143 Online-Ressource (DE-627)266015239 (DE-600)1466595-5 (DE-576)074959875 1386-9477 nnns volume:143 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_165 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 33.68 Oberflächen Dünne Schichten Grenzflächen Physik 50.94 Mikrosystemtechnik Nanotechnologie AR 143
allfieldsSound	10.1016/j.physe.2022.115321 doi (DE-627)ELV00817900X (ELSEVIER)S1386-9477(22)00165-5 DE-627 ger DE-627 rda eng 530 DE-600 33.68 bkl 50.94 bkl Fang, Li verfasserin aut First-principles insights of electronic properties of Blue Phosphorus/MoSi 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Very recently, a new kind of 2D transition metal nitride, MoSi2N4, has been attracting considerable attention due to its successful synthesis and outstanding properties. To further explore its novel properties and applications for nanodevices, we have proposed a van der Waals (vdW) heterostructure composed of MoSi2N4 and Blue Phosphorus (BlueP) monolayers and systematically studied its electronic properties with first-principles calculations. The results show that the heterostructure exhibits a type-II band alignment, with the conduction band minimum (CBM) and valence band maximum (VBM) located in BlueP and MoSi2N4 layers, respectively. Furthermore, the electronic properties of heterostructure are not sensitive to different stacking patterns while can be significantly modulated by applying an external electric field or a biaxial strain. When applying the electronic field, the band gap shows linear variation with the electric field, and a semiconductor-to-metal transition is observed under the strong electric field. When applying the biaxial strain, the band alignment can be transformed from type-II to type-I. This work provides theoretical guidance for design of flexible nano-electronic and optoelectronic devices based on the BlueP/MoSi2N4 heterostructure. Blue phosphorus MoSi Van der Waals heterostructure Electric field Biaxial strain Ni, Yun verfasserin aut Hu, Jisong verfasserin aut Tong, Zhengfu verfasserin aut Ma, Xinguo verfasserin aut Lv, Hui verfasserin aut Hou, Shaocong verfasserin (orcid)0000-0001-6162-4448 aut Enthalten in Physica / E Amsterdam [u.a.] : North-Holland, Elsevier Science, 1998 143 Online-Ressource (DE-627)266015239 (DE-600)1466595-5 (DE-576)074959875 1386-9477 nnns volume:143 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_165 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 33.68 Oberflächen Dünne Schichten Grenzflächen Physik 50.94 Mikrosystemtechnik Nanotechnologie AR 143
language	English
source	Enthalten in Physica / E 143 volume:143
sourceStr	Enthalten in Physica / E 143 volume:143
format_phy_str_mv	Article
bklname	Oberflächen Dünne Schichten Grenzflächen Mikrosystemtechnik Nanotechnologie
institution	findex.gbv.de
topic_facet	Blue phosphorus MoSi Van der Waals heterostructure Electric field Biaxial strain
dewey-raw	530
isfreeaccess_bool	false
container_title	Physica / E
authorswithroles_txt_mv	Fang, Li @@aut@@ Ni, Yun @@aut@@ Hu, Jisong @@aut@@ Tong, Zhengfu @@aut@@ Ma, Xinguo @@aut@@ Lv, Hui @@aut@@ Hou, Shaocong @@aut@@
publishDateDaySort_date	2022-01-01T00:00:00Z
hierarchy_top_id	266015239
dewey-sort	3530
id	ELV00817900X
language_de	englisch
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author	Fang, Li
spellingShingle	Fang, Li ddc 530 bkl 33.68 bkl 50.94 misc Blue phosphorus misc MoSi misc Van der Waals heterostructure misc Electric field misc Biaxial strain First-principles insights of electronic properties of Blue Phosphorus/MoSi
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topic_title	530 DE-600 33.68 bkl 50.94 bkl First-principles insights of electronic properties of Blue Phosphorus/MoSi Blue phosphorus MoSi Van der Waals heterostructure Electric field Biaxial strain
topic	ddc 530 bkl 33.68 bkl 50.94 misc Blue phosphorus misc MoSi misc Van der Waals heterostructure misc Electric field misc Biaxial strain
topic_unstemmed	ddc 530 bkl 33.68 bkl 50.94 misc Blue phosphorus misc MoSi misc Van der Waals heterostructure misc Electric field misc Biaxial strain
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title	First-principles insights of electronic properties of Blue Phosphorus/MoSi
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title_full	First-principles insights of electronic properties of Blue Phosphorus/MoSi
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title_sort	first-principles insights of electronic properties of blue phosphorus/mosi
title_auth	First-principles insights of electronic properties of Blue Phosphorus/MoSi
abstract	Very recently, a new kind of 2D transition metal nitride, MoSi2N4, has been attracting considerable attention due to its successful synthesis and outstanding properties. To further explore its novel properties and applications for nanodevices, we have proposed a van der Waals (vdW) heterostructure composed of MoSi2N4 and Blue Phosphorus (BlueP) monolayers and systematically studied its electronic properties with first-principles calculations. The results show that the heterostructure exhibits a type-II band alignment, with the conduction band minimum (CBM) and valence band maximum (VBM) located in BlueP and MoSi2N4 layers, respectively. Furthermore, the electronic properties of heterostructure are not sensitive to different stacking patterns while can be significantly modulated by applying an external electric field or a biaxial strain. When applying the electronic field, the band gap shows linear variation with the electric field, and a semiconductor-to-metal transition is observed under the strong electric field. When applying the biaxial strain, the band alignment can be transformed from type-II to type-I. This work provides theoretical guidance for design of flexible nano-electronic and optoelectronic devices based on the BlueP/MoSi2N4 heterostructure.
abstractGer	Very recently, a new kind of 2D transition metal nitride, MoSi2N4, has been attracting considerable attention due to its successful synthesis and outstanding properties. To further explore its novel properties and applications for nanodevices, we have proposed a van der Waals (vdW) heterostructure composed of MoSi2N4 and Blue Phosphorus (BlueP) monolayers and systematically studied its electronic properties with first-principles calculations. The results show that the heterostructure exhibits a type-II band alignment, with the conduction band minimum (CBM) and valence band maximum (VBM) located in BlueP and MoSi2N4 layers, respectively. Furthermore, the electronic properties of heterostructure are not sensitive to different stacking patterns while can be significantly modulated by applying an external electric field or a biaxial strain. When applying the electronic field, the band gap shows linear variation with the electric field, and a semiconductor-to-metal transition is observed under the strong electric field. When applying the biaxial strain, the band alignment can be transformed from type-II to type-I. This work provides theoretical guidance for design of flexible nano-electronic and optoelectronic devices based on the BlueP/MoSi2N4 heterostructure.
abstract_unstemmed	Very recently, a new kind of 2D transition metal nitride, MoSi2N4, has been attracting considerable attention due to its successful synthesis and outstanding properties. To further explore its novel properties and applications for nanodevices, we have proposed a van der Waals (vdW) heterostructure composed of MoSi2N4 and Blue Phosphorus (BlueP) monolayers and systematically studied its electronic properties with first-principles calculations. The results show that the heterostructure exhibits a type-II band alignment, with the conduction band minimum (CBM) and valence band maximum (VBM) located in BlueP and MoSi2N4 layers, respectively. Furthermore, the electronic properties of heterostructure are not sensitive to different stacking patterns while can be significantly modulated by applying an external electric field or a biaxial strain. When applying the electronic field, the band gap shows linear variation with the electric field, and a semiconductor-to-metal transition is observed under the strong electric field. When applying the biaxial strain, the band alignment can be transformed from type-II to type-I. This work provides theoretical guidance for design of flexible nano-electronic and optoelectronic devices based on the BlueP/MoSi2N4 heterostructure.
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title_short	First-principles insights of electronic properties of Blue Phosphorus/MoSi
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author2	Ni, Yun Hu, Jisong Tong, Zhengfu Ma, Xinguo Lv, Hui Hou, Shaocong
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