First-principles study of photovoltaic and thermoelectric properties of AgBiSCl<sub>2</sub>

WANG Sihang; CHEN Menghan; ZHANG Liping

doi:10.7498/aps.74.20250650

Abstract

This work systematically investigates the potential of the hybrid anion semiconductor AgBiSCl₂ for photovoltaic and thermoelectric applications, aiming to provide theoretical guidance for high-performance energy conversion devices. Structural analysis reveals favorable ductility and a relatively low Debye temperature (219 K). Electronic structure calculations show that AgBiSCl₂ is a direct band gap semiconductor, with a gap of approximately 1.72 eV after including spin-orbit coupling effects. The conduction band is mainly derived from Bi 6p orbitals, while the valence band is dominated by contributions from Ag 4d, Cl 3p, and S 3p orbitals.Analysis of interatomic interactions indicates that Ag—S and Ag—Cl bonds are relatively weak, resulting in local structural softness and enhanced lattice anharmonicity. These weak bonds facilitate phonon scattering and give rise to low-frequency localized “rattling” vibrations primarily associated with Ag atoms, contributing to reduced lattice thermal conductivity. In contrast, Bi—S bonds exhibit stronger, more directional interactions, which help stabilize the overall structure. The coexistence of weak bonding and strong lattice coupling enables favorable modulation of thermal transport properties.Optically, AgBiSCl₂ possesses a high static dielectric constant (ε₁(0) = 5.60) and exhibits strong absorption in the ultraviolet region, with absorption coefficients rapidly exceeding 1 × 10⁶ cm^–1. A theoretical solar conversion efficiency of up to 28.06% is predicted for a 3 μm-thick absorber layer, highlighting its potential as a high-performance photovoltaic material.In terms of thermal transport, phonon spectra exhibit mode hardening with temperature increasing, while flat optical branches in the 30–70 cm^–1 range enhance phonon scattering. The localized Ag vibrations intensify the anharmonicity, reducing phonon lifetimes and group velocities. As a result, at 300 K, the lattice thermal conductivities via the Peierls and coherent channels are calculated to be 0.246 W·m^–1·K^–1 and 0.132 W·m^–1·K^–1, respectively. For electronic transport, the p-type material maintains a higher Seebeck coefficient than the n-type, while the latter shows greater electrical conductivity. At 700 K, the thermoelectric figure of merit (ZT ) reaches 0.77 for p-type and 0.69 for n-type AgBiSCl₂, indicating promising high-temperature thermoelectric performance.In summary, AgBiSCl₂ exhibits excellent potential for dual photovoltaic and thermoelectric applications. Its unique bonding features and lattice response mechanisms offer valuable insights into designing multifunctional energy conversion materials.

Keywords:

Authors and contacts

1.
School of Materials Science and Physics, China University of Mining and Technology, Xuzhou 221116, China
2.
School of Mechanics and Civil Engineering, China University of Mining and Technology, Xuzhou 221116, China

Corresponding author: ZHANG Liping, 3391@cumt.edu.cn

Funds: Project supported by the Industry-University-Research Collaborative Innovation Fund of the Jiangsu Provincial Department of Science and Technology, China(Grant No. BY2013019-07).

[1]	Kato D, Hongo K, Maezono R, Higashi M, Kunioku H, Yabuuchi M, Suzuki H, Okajima H, Zhong C, Nakano K, Abe R, Kageyama H 2017 J. Am. Chem. Soc. 139 18725 Google Scholar
[2]	Luu S D N, Vaqueiro P 2016 J. Materiomics 2 131 Google Scholar
[3]	Ghorpade U V, Suryawanshi M P, Green M A, Wu T, Hao X, Ryan K M 2023 Chem. Rev. 123 327 Google Scholar
[4]	Kageyama H, Hayashi K, Maeda K, Attfield J P, Hiroi Z, Rondinelli J M, Poeppelmeier K R 2018 Nat. Commun. 9 772 Google Scholar
[5]	Gibson Q D, Zhao T, Daniels L M, Walker H C, Daou R, Hébert S, Zanella M, Dyer M S, Claridge J B, Slater B, Gaultois M W, Corà F, Alaria J, Rosseinsky M J 2021 Science 373 1017 Google Scholar
[6]	Majhi K, Pal K, Lohani H, Banerjee A, Mishra P, Yadav A K, Ganesan R, Sekhar B R, Waghmare U V, Anil Kumar P S 2017 Appl. Phys. Lett. 110 162102 Google Scholar
[7]	Qiu W J, Xi L L, Wei P, Ke X Z, Yang J H, Zhang W Q 2014 PNAS 111 15031 Google Scholar
[8]	Xie L, Feng J H, Li R, He J Q 2020 Phys. Rev. Lett. 125 245901 Google Scholar
[9]	Ruck M, Poudeu Poudeu P F, Söhnel T 2004 Z. Anorg. Allg. Chem. 630 63 Google Scholar
[10]	Quarta D, Toso S, Fieramosca A, Dominici L, Caliandro R, Moliterni A, Tobaldi D M, Saleh G, Gushchina I, Brescia R, Prato M, Infante I, Cola A, Giannini C, Manna L, Gigli G, Giansante C 2023 Chem. Mater. 35 9900 Google Scholar
[11]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[12]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[13]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[14]	Heyd J, Peralta J E, Scuseria G E, Martin R L 2005 J. Chem. Phys. 123 174101 Google Scholar
[15]	Saha S, Sinha T P, Mookerjee A 2000 J. Phys. Condens. Matter 12 3325 Google Scholar
[16]	Gajdoš M, Hummer K, Kresse G, Furthmüller J, Bechstedt F 2006 Phys. Rev. B 73 045112 Google Scholar
[17]	Ganose A M, Park J, Faghaninia A, Woods-Robinson R, Persson K A, Jain A 2021 Nat. Commun. 12 2222 Google Scholar
[18]	Ramawat S, Kukreti S, Dixit A 2023 Phys. Rev. Materials 7 085403 Google Scholar
[19]	Natarajan A R, Gupta M K, Mittal R, Kanchana V 2023 Mater. Today Commun. 34 105309 Google Scholar
[20]	Rode D L 1975 Semiconductors and Semimetals (Elsevier) pp1–89
[21]	Tadano T, Tsuneyuki S 2015 Phys. Rev. B 92 054301 Google Scholar
[22]	Tadano T, Gohda Y, Tsuneyuki S 2014 J. Phys.: Condens. Matter. 26 225402 Google Scholar
[23]	Zhou F, Sadigh B, Åberg D, Xia Y, Ozoliņš V 2019 Phys. Rev. B 100 184309 Google Scholar
[24]	Ju Z, Ma D K, Chang Z 2025 Phys. Rev. B 111 134302 Google Scholar
[25]	Zheng J Z, Lin C P, Lin C J, Hautier G, Guo R Q, Huang B L 2024 npj Comput. Mater. 10 30 Google Scholar
[26]	Xie Q Y, Xiao F, Zhang K W, Wang B T 2024 Phys. Rev. B 110 045203 Google Scholar
[27]	Xiao F, Xie Q Y, Ming X, Li H, Zhang J R, Wang B T 2024 Phys. Rev. B 109 245202 Google Scholar
[28]	Xie Q Y, Ma J J, Liu Q Y, Liu P F, Zhang P, Zhang K W, Wang B T 2022 Phys. Chem. Chem. Phys. 24 7303 Google Scholar
[29]	Simoncelli M, Marzari N, Mauri F 2019 Nat. Phys. 15 809 Google Scholar
[30]	Simoncelli M, Marzari N, Mauri F 2022 Phys. Rev. X 12 041011 Google Scholar
[31]	Slack G A 1973 J. Phys. Chem. Solids 34 321 Google Scholar
[32]	Hao Y Z, Che J W, Wang X Y, Li X J, Lookman T, Sun J, Ding X D, Gao Z B 2025 Phys. Rev. B 111 195207 Google Scholar
[33]	Cutler M, Leavy J F, Fitzpatrick R L 1964 Phys. Rev. 133 A1143 Google Scholar
[34]	Yu L, Zunger A 2012 Phys. Rev. Lett. 108 068701 Google Scholar
[35]	Zhu C, Liu Y, Wang D, Zhu Z, Zhou P, Tu Y, Yang G, Chen H, Zang Y, Du J, Yan W 2024 Cell Rep. Phys. Sci. 5 102321 Google Scholar
[36]	Basera P, Bhattacharya S 2022 J. Phys. Chem. Lett. 13 6439 Google Scholar
[37]	Xia Y, Ozoliņš V, Wolverton C 2020 Phys. Rev. Lett. 125 085901 Google Scholar
[38]	Tadano T, Saidi W A 2022 Phys. Rev. Lett. 129 185901 Google Scholar
[39]	Li W, Mingo N 2014 Phys. Rev. B 89 184304 Google Scholar
[40]	Christensen M, Abrahamsen A B, Christensen N B, Juranyi F, Andersen N H, Lefmann K, Andreasson J, Bahl C R H, Iversen B B 2008 Nature Mater 7 811 Google Scholar
[41]	Allen P B, Feldman J L 1989 Phys. Rev. Lett. 62 645 Google Scholar
[42]	Zheng J Z, Shi D L, Yang Y W, Lin C J, Huang H, Guo R Q, Huang B L 2022 Phys. Rev. B 105 224303 Google Scholar
[43]	郑建军, 张丽萍 2023 物理学报 72 086301 Google Scholar Zheng J J, Zhang L P 2023 Acta Phys. Sin. 72 086301 Google Scholar
[44]	Chen X K, Zhu J, Qi M, Jia P Z, Xie Z X 2025 Phys. Rev. Appl. 23 034085 Google Scholar

Cited By

图 1 (a) AgBiSCl₂的晶体结构; (b)电子局域函数; (c)最近邻原子对的COHP分析; (d)能带结构(考虑HSE06); (e)能带结构(考虑HSE06+SOC); (f)态密度

Figure 1. (a) Crystal structure of AgBiSCl₂; (b) electron localization function; (c) COHP analysis of nearest-neighbor atom pairs; (d) band structure (HSE06); (e) band structure (HSE06 + SOC); (f) density of states.

DownLoad: Full-Size Img PowerPoint

图 2 (a) 介电函数实部; (b) 介电函数虚部; (c) 光吸收系数; (d) 反射率; (e) 折射率; (f) SLME

Figure 2. (a) Real part of the dielectric function; (b) imaginary part of the dielectric function; (c) optical absorption coefficient; (d) reflectivity; (e) refractive index; (f) SLME.

DownLoad: Full-Size Img PowerPoint

图 3 (a) AgBiSCl₂不同温度下的声子谱; (b) 温度为0 K时的声学支和低频光学支; (c) 温度300 K, 500 K和700 K时的声子态密度; (d) 不同温度下均方位移

Figure 3. (a) Phonon dispersion of AgBiSCl₂ at different temperatures; (b) acoustic branches and low-frequency optical branches at 0 K; (c) density of states at 300 K, 500 K, and 700 K; (d) root-mean-square displacement at different temperatures.

DownLoad: Full-Size Img PowerPoint

图 4 (a) AgBiSCl₂温度依赖的晶格热导率; (b) 温度为300 K时热导率和累积热导率随频率的变化

Figure 4. (a) Temperature-dependent lattice thermal conductivity of AgBiSCl₂; (b) variation of thermal conductivity and cumulative thermal conductivity with frequency at 300 K.

DownLoad: Full-Size Img PowerPoint

图 5 (a) 群速度; (b) Grüneisen常数; (c) 声子寿命(黑色表示Wigner极限, 紫色表示Ioffe-Regel极限); (d) 三声子散射相空间

Figure 5. (a) Group velocity; (b) Grüneisen parameter; (c) phonon lifetime (black denotes the Wigner limit, purple denotes the Ioffe–Regel limit); (d) three-phonon scattering phase space.

DownLoad: Full-Size Img PowerPoint

图 6 在300 K时(a)—(c) a, b和c方向相干热导率模式特定贡献的三维可视化

Figure 6. Three-dimensional visualization of mode-specific contributions to coherent thermal conductivity along (a)−(c) the a, b, and c directions at 300 K.

DownLoad: Full-Size Img PowerPoint

图 7 AgBiSCl₂的电输运参数与载流子浓度关系　(a), (d) 塞贝克系数; (b), (e) 电导率; (c), (f) 功率因子

Figure 7. Electrical transport parameters of AgBiSCl₂ as a function of carrier concentration: (a), (d) Seebeck coefficient; (b), (e) electrical conductivity; (c), (f) power factor.

DownLoad: Full-Size Img PowerPoint

图 8 AgBiSCl₂在(a) p型掺杂和(b) n型掺杂下的ZT值

Figure 8. ZT of AgBiSCl₂ at different temperatures: (a) p-type doping; (b) n-type doping.

DownLoad: Full-Size Img PowerPoint

表 1 AgBiSCl₂空穴和电子的有效质量(m₀ = 9.1 × 10^–31 kg)

Table 1. Effective masses of holes and electrons of AgBiSCl₂ (m₀ = 9.1 × 10^–31 kg).

Carrier type m_x/m₀ m_y/m₀ m_z/m₀

h 0.873 0.873 0.666
e 0.274 0.274 0.537

DownLoad: CSV

表 2 零频率下 AgBiSCl₂ 的介电常数、反射率与折射率

Table 2. Calculated zero-frequency dielectric constant, reflectivity, and refractive index of AgBiSCl₂.

Parameters a b c Average

ε₁(0) 5.84 5.08 5.27 5.40
R(0) 0.17 0.15 0.15 0.16
n(0) 2.42 2.25 2.3 2.32

DownLoad: CSV

[1]	Kato D, Hongo K, Maezono R, Higashi M, Kunioku H, Yabuuchi M, Suzuki H, Okajima H, Zhong C, Nakano K, Abe R, Kageyama H 2017 J. Am. Chem. Soc. 139 18725 Google Scholar
[2]	Luu S D N, Vaqueiro P 2016 J. Materiomics 2 131 Google Scholar
[3]	Ghorpade U V, Suryawanshi M P, Green M A, Wu T, Hao X, Ryan K M 2023 Chem. Rev. 123 327 Google Scholar
[4]	Kageyama H, Hayashi K, Maeda K, Attfield J P, Hiroi Z, Rondinelli J M, Poeppelmeier K R 2018 Nat. Commun. 9 772 Google Scholar
[5]	Gibson Q D, Zhao T, Daniels L M, Walker H C, Daou R, Hébert S, Zanella M, Dyer M S, Claridge J B, Slater B, Gaultois M W, Corà F, Alaria J, Rosseinsky M J 2021 Science 373 1017 Google Scholar
[6]	Majhi K, Pal K, Lohani H, Banerjee A, Mishra P, Yadav A K, Ganesan R, Sekhar B R, Waghmare U V, Anil Kumar P S 2017 Appl. Phys. Lett. 110 162102 Google Scholar
[7]	Qiu W J, Xi L L, Wei P, Ke X Z, Yang J H, Zhang W Q 2014 PNAS 111 15031 Google Scholar
[8]	Xie L, Feng J H, Li R, He J Q 2020 Phys. Rev. Lett. 125 245901 Google Scholar
[9]	Ruck M, Poudeu Poudeu P F, Söhnel T 2004 Z. Anorg. Allg. Chem. 630 63 Google Scholar
[10]	Quarta D, Toso S, Fieramosca A, Dominici L, Caliandro R, Moliterni A, Tobaldi D M, Saleh G, Gushchina I, Brescia R, Prato M, Infante I, Cola A, Giannini C, Manna L, Gigli G, Giansante C 2023 Chem. Mater. 35 9900 Google Scholar
[11]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[12]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[13]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[14]	Heyd J, Peralta J E, Scuseria G E, Martin R L 2005 J. Chem. Phys. 123 174101 Google Scholar
[15]	Saha S, Sinha T P, Mookerjee A 2000 J. Phys. Condens. Matter 12 3325 Google Scholar
[16]	Gajdoš M, Hummer K, Kresse G, Furthmüller J, Bechstedt F 2006 Phys. Rev. B 73 045112 Google Scholar
[17]	Ganose A M, Park J, Faghaninia A, Woods-Robinson R, Persson K A, Jain A 2021 Nat. Commun. 12 2222 Google Scholar
[18]	Ramawat S, Kukreti S, Dixit A 2023 Phys. Rev. Materials 7 085403 Google Scholar
[19]	Natarajan A R, Gupta M K, Mittal R, Kanchana V 2023 Mater. Today Commun. 34 105309 Google Scholar
[20]	Rode D L 1975 Semiconductors and Semimetals (Elsevier) pp1–89
[21]	Tadano T, Tsuneyuki S 2015 Phys. Rev. B 92 054301 Google Scholar
[22]	Tadano T, Gohda Y, Tsuneyuki S 2014 J. Phys.: Condens. Matter. 26 225402 Google Scholar
[23]	Zhou F, Sadigh B, Åberg D, Xia Y, Ozoliņš V 2019 Phys. Rev. B 100 184309 Google Scholar
[24]	Ju Z, Ma D K, Chang Z 2025 Phys. Rev. B 111 134302 Google Scholar
[25]	Zheng J Z, Lin C P, Lin C J, Hautier G, Guo R Q, Huang B L 2024 npj Comput. Mater. 10 30 Google Scholar
[26]	Xie Q Y, Xiao F, Zhang K W, Wang B T 2024 Phys. Rev. B 110 045203 Google Scholar
[27]	Xiao F, Xie Q Y, Ming X, Li H, Zhang J R, Wang B T 2024 Phys. Rev. B 109 245202 Google Scholar
[28]	Xie Q Y, Ma J J, Liu Q Y, Liu P F, Zhang P, Zhang K W, Wang B T 2022 Phys. Chem. Chem. Phys. 24 7303 Google Scholar
[29]	Simoncelli M, Marzari N, Mauri F 2019 Nat. Phys. 15 809 Google Scholar
[30]	Simoncelli M, Marzari N, Mauri F 2022 Phys. Rev. X 12 041011 Google Scholar
[31]	Slack G A 1973 J. Phys. Chem. Solids 34 321 Google Scholar
[32]	Hao Y Z, Che J W, Wang X Y, Li X J, Lookman T, Sun J, Ding X D, Gao Z B 2025 Phys. Rev. B 111 195207 Google Scholar
[33]	Cutler M, Leavy J F, Fitzpatrick R L 1964 Phys. Rev. 133 A1143 Google Scholar
[34]	Yu L, Zunger A 2012 Phys. Rev. Lett. 108 068701 Google Scholar
[35]	Zhu C, Liu Y, Wang D, Zhu Z, Zhou P, Tu Y, Yang G, Chen H, Zang Y, Du J, Yan W 2024 Cell Rep. Phys. Sci. 5 102321 Google Scholar
[36]	Basera P, Bhattacharya S 2022 J. Phys. Chem. Lett. 13 6439 Google Scholar
[37]	Xia Y, Ozoliņš V, Wolverton C 2020 Phys. Rev. Lett. 125 085901 Google Scholar
[38]	Tadano T, Saidi W A 2022 Phys. Rev. Lett. 129 185901 Google Scholar
[39]	Li W, Mingo N 2014 Phys. Rev. B 89 184304 Google Scholar
[40]	Christensen M, Abrahamsen A B, Christensen N B, Juranyi F, Andersen N H, Lefmann K, Andreasson J, Bahl C R H, Iversen B B 2008 Nature Mater 7 811 Google Scholar
[41]	Allen P B, Feldman J L 1989 Phys. Rev. Lett. 62 645 Google Scholar
[42]	Zheng J Z, Shi D L, Yang Y W, Lin C J, Huang H, Guo R Q, Huang B L 2022 Phys. Rev. B 105 224303 Google Scholar
[43]	郑建军, 张丽萍 2023 物理学报 72 086301 Google Scholar Zheng J J, Zhang L P 2023 Acta Phys. Sin. 72 086301 Google Scholar
[44]	Chen X K, Zhu J, Qi M, Jia P Z, Xie Z X 2025 Phys. Rev. Appl. 23 034085 Google Scholar

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First-principles study of photovoltaic and thermoelectric properties of AgBiSCl₂

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Carrier type	m_x/m₀	m_y/m₀	m_z/m₀
h	0.873	0.873	0.666
e	0.274	0.274	0.537

Parameters	a	b	c	Average
ε₁(0)	5.84	5.08	5.27	5.40
R(0)	0.17	0.15	0.15	0.16
n(0)	2.42	2.25	2.3	2.32

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First-principles study of photovoltaic and thermoelectric properties of AgBiSCl2

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Corresponding author: ZHANG Liping, 3391@cumt.edu.cn

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First-principles study of photovoltaic and thermoelectric properties of AgBiSCl₂